LAMMPS (10 Feb 2021)
  using 1 OpenMP thread(s) per MPI task
# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units)

units           si
atom_style      molecular
boundary        p p p
dielectric      1
special_bonds   lj/coul 0.0 0.0 0.5

pair_style      lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
bond_style      harmonic
angle_style     harmonic
dihedral_style  fourier
read_data       Data.22DMH.in.relres
Reading data file ...
  orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  8000 atoms
  reading velocities ...
  8000 velocities
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  3 = max dihedrals/atom
  reading bonds ...
  7000 bonds
  reading angles ...
  9000 angles
  reading dihedrals ...
  5000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     4 = max # of 1-2 neighbors
     4 = max # of 1-3 neighbors
     5 = max # of 1-4 neighbors
     7 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.037 seconds
pair_coeff      6    6  1.21585e-21  0.3905e-9  0.0           0.0         0.575e-9 0.625e-9 1.2e-9 1.4e-9
pair_coeff      4    4  0.819828e-21 0.3905e-9  0.0           0.0          0.575e-9 0.625e-9 1.2e-9 1.4e-9
pair_coeff      2    2  0.819828e-21 0.3905e-9  8.48872E-21   0.3905E-9   0.575e-9 0.625e-9 1.2e-9 1.4e-9
pair_coeff      5    5  1.00742E-21  0.396E-9   0.0           0.0
pair_coeff      3    3  0.819828e-21 0.3905e-9  0.0           0.0
pair_coeff      1    1  0.347385E-21 0.38E-9    20.2372E-21   0.39309E-9
pair_modify     shift yes
neighbor        2.0e-10 bin
neigh_modify    every 2 delay 4 check yes

timestep 1.0e-15
thermo 100
thermo_style custom step temp press pe ke etotal epair emol vol
fix 2 all nvt temp 290 290 2.0e-13

run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003

@Article{Chaimovich1,
 author = {A. Chaimovich, C. Peter, K. Kremer},
 title = {Relative resolution: A hybrid formalism for fluid mixtures},
 journal = {J.~Chem.~Phys.},
 year =    2015,
 volume =  143,
 pages =   {243107}
@Article{Chaimovich2,
 author = {M. Chaimovich, A. Chaimovich},
 title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
 journal = {J.~Chem.~Theory~Comput.},
 year =    2021,
 volume =  17,
 pages =   {1045--1059}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.6e-09
  ghost atom cutoff = 1.6e-09
  binsize = 8e-10, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/relres, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.34 Mbytes
Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
       0    286.85659    -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 
     100    292.25165     10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 
     200     291.6011     48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 
     300    291.50656     37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 
     400    287.23427     25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 
     500    288.56911     -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 
     600    291.82949     20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 
     700    290.64445     60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 
     800    293.01243     38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 
     900     289.1191     32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 
    1000    292.45834   -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 
Loop time of 2.33734 on 4 procs for 1000 steps with 8000 atoms

92.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.474      | 1.5509     | 1.6662     |   5.7 | 66.35
Bond    | 0.18735    | 0.19226    | 0.20418    |   1.6 |  8.23
Neigh   | 0.11755    | 0.11806    | 0.11861    |   0.1 |  5.05
Comm    | 0.28111    | 0.41325    | 0.49073    |  12.3 | 17.68
Output  | 0.00020343 | 0.00056368 | 0.0016305  |   0.0 |  0.02
Modify  | 0.038727   | 0.044364   | 0.050037   |   2.6 |  1.90
Other   |            | 0.01797    |            |       |  0.77

Nlocal:        2000.00 ave        2013 max        1987 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:        9887.00 ave        9898 max        9865 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Neighs:        108571.0 ave      110054 max      107417 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 434283
Ave neighs/atom = 54.285375
Ave special neighs/atom = 5.2500000
Neighbor list builds = 13
Dangerous builds = 0
#write_data Data.22DMH.out.relres pair ij
#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
Total wall time: 0:00:02
